1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C19H24N8O — CID 155512787

About 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155512787) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155512787
• Molecular Formula: C19H24N8O
• Molecular Weight: 380.46 g/mol
• Exact Mass: 380.21
• IUPAC Name: 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Cn2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C19H24N8O/c1-4-15(28)26-7-5-13(6-8-26)10-27-19-16(18(20)21-11-22-19)17(24-27)14-9-12(2)25(3)23-14/h4,9,11,13H,1,5-8,10H2,2-3H3,(H2,20,21,22)
• InChIKey: QSRHRRVAFSSRAQ-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 107.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.46
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 155512787) is 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cn2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)CC1.

What is the InChIKey of 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is QSRHRRVAFSSRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O/c1-4-15(28)26-7-5-13(6-8-26)10-27-19-16(18(20)21-11-22-19)17(24-27)14-9-12(2)25(3)23-14/h4,9,11,13H,1,5-8,10H2,2-3H3,(H2,20,21,22).

What are the key properties of 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 380.46 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155512787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).